6N2K
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-26 |
| Detector | DECTRIS PILATUS3 R 1M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.969, 49.975, 92.623 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.580 - 1.720 |
| R-factor | 0.1204 |
| Rwork | 0.118 |
| R-free | 0.17170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lyj |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.972 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.051 | 0.088 |
| Rmeas | 0.080 | 0.123 |
| Rpim | 0.040 | 0.086 |
| Number of reflections | 21046 | 1030 |
| <I/σ(I)> | 23.5 | 7.1 |
| Completeness [%] | 99.5 | 91.7 |
| Redundancy | 6.05 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 277 | 0.1M Na Citrate, pH 4.2 25% PEG 8000 0.2M Amm Acetate |
